EPSRC National Crystallography Service

Summary report for Directory: diska/02sot097

Unit cell

7988 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry usedin scalepack

p2

a (Angstrom)

8.8337 +/- 0.0002

b (Angstrom)

15.6054 +/- 0.0004

c (Angstrom)

19.0973 +/- 0.0007

alpha (°)

90.000

beta (°)

102.4472 +/- 0.0009

gamma (°)

90.000

Volume (A**3)

2570.75 +/- 0.13

Mosaicity (°)

0.343 +/- 0.002

Data collection

Summary

Total number of images collected

131

Total exposure time

83.8 minutes

Data collection exposure time

82.4 minutes

Data collection wall-clock time

99.5 minutes

Experimental Conditions

Wavelength

0.71073 A

Generator setting

50kV 90mA

Crystal to detector distance

30.00 mm

Scans

Type

Name

# images

TotalRotation

Per frameRotation

Exposureper frame

Used inscaling

data collection

s01f

123

246.0° phi

2.000°

40 seconds

Yes

Phi/Chi

i01f - i08f

8

10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test

8

Overload or incomplete profile

354

Sigma cutoff

71

High resolution limit

22

Final Data Set

Scale factor

10.00

Number of 'full' reflections

2551

Number of 'partial' reflections

26718

Total number of integrated reflections

22297

Total number of unique reflections

6077

Data completeness

99.5%

Resolution range

7.00-0.77 A

Theta range

2.91°-27.48°

Average Intensity

13.7

Average Sigma(I)

1.2

Overall R-merge (linear)

0.083

Crystal Information

Collection Temperature

120 K

Crystal Size

x x

Crystal Colour

Crystal Shape

SORTAV Absorption correction

Max Transmission Factor

0.98062

Min Transmission Factor

0.95716

N.B. The scaling summary is redundant as outliers are treated during the absorption correction using SORTAV.
The quoted data completeness is for the stated resolution ranges, and the Overall R-merge is that before the absorption
correction. The SORTAV transmission factors are based on a crude approximation and the expected formula (not always correct!).
For more information visit the service web site at: http://www.soton.ac.uk/~xservice/